ChemSpider 2D Image | 2-{[4-(3-Chloro-4-methylphenoxy)-6-methyl-2-pyrimidinyl]sulfanyl}-1-phenylethanone | C20H17ClN2O2S

2-{[4-(3-Chloro-4-methylphenoxy)-6-methyl-2-pyrimidinyl]sulfanyl}-1-phenylethanone

  • Molecular FormulaC20H17ClN2O2S
  • Average mass384.879 Da
  • Monoisotopic mass384.069916 Da
  • ChemSpider ID861730

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-[4-(3-Chloro-4-methyl-phenoxy)-6-methyl-pyrimidin-2-ylsulfanyl]-1-phenyl-ethanone
2-{[4-(3-Chlor-4-methylphenoxy)-6-methyl-2-pyrimidinyl]sulfanyl}-1-phenylethanon [German] [ACD/IUPAC Name]
2-{[4-(3-Chloro-4-methylphenoxy)-6-methyl-2-pyrimidinyl]sulfanyl}-1-phenylethanone [ACD/IUPAC Name]
2-{[4-(3-Chloro-4-méthylphénoxy)-6-méthyl-2-pyrimidinyl]sulfanyl}-1-phényléthanone [French] [ACD/IUPAC Name]
Ethanone, 2-[[4-(3-chloro-4-methylphenoxy)-6-methyl-2-pyrimidinyl]thio]-1-phenyl- [ACD/Index Name]
2-[[4-(3-chloro-4-methyl-phenoxy)-6-methyl-pyrimidin-2-yl]thio]-1-phenyl-ethanone
2-[4-(3-chloro-4-methylphenoxy)-6-methylpyrimidin-2-yl]sulfanyl-1-phenylethanone
2-[6-(3-chloro-4-methylphenoxy)-4-methylpyrimidin-2-ylthio]-1-phenylethan-1-one
2-{[4-(3-CHLORO-4-METHYLPHENOXY)-6-METHYLPYRIMIDIN-2-YL]SULFANYL}-1-PHENYLETHAN-1-ONE
2-{[4-(3-CHLORO-4-METHYLPHENOXY)-6-METHYLPYRIMIDIN-2-YL]SULFANYL}-1-PHENYLETHANONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/40752267 [DBID]
BAS 02223869 [DBID]
MLS000567002 [DBID]
SMR000177462 [DBID]
ZINC00649399 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 538.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.5±3.0 kJ/mol
    Flash Point: 279.4±30.1 °C
    Index of Refraction: 1.651
    Molar Refractivity: 105.0±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 7.02
    ACD/LogD (pH 5.5): 5.79
    ACD/BCF (pH 5.5): 14718.25
    ACD/KOC (pH 5.5): 33491.51
    ACD/LogD (pH 7.4): 5.79
    ACD/BCF (pH 7.4): 14718.79
    ACD/KOC (pH 7.4): 33492.73
    Polar Surface Area: 77 Å2
    Polarizability: 41.6±0.5 10-24cm3
    Surface Tension: 63.6±5.0 dyne/cm
    Molar Volume: 287.6±5.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.03E-010  (Modified Grain method)
    Subcooled liquid VP: 2.95E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.04959
       log Kow used: 5.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5303 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.93E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.094E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.72  (KowWin est)
  Log Kaw used:  -8.489  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.209
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7581
   Biowin2 (Non-Linear Model)     :   0.5687
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9337  (months      )
   Biowin4 (Primary Survey Model) :   3.0498  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0926
   Biowin6 (MITI Non-Linear Model):   0.0107
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1383
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.93E-006 Pa (2.95E-008 mm Hg)
  Log Koa (Koawin est  ): 14.209
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.763 
       Octanol/air (Koa) model:  39.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.965 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.1564 E-12 cm3/molecule-sec
      Half-Life =     0.558 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.700 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.62E+004
      Log Koc:  4.418 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.864 (BCF = 730.5)
       log Kow used: 5.72 (estimated)

 Volatilization from Water:
    Henry LC:  7.93E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.448E+007  hours   (6.035E+005 days)
    Half-Life from Model Lake :  1.58E+008  hours   (6.584E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              90.50  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.74  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00895         13.4         1000       
   Water     3.27            1.44e+003    1000       
   Soil      55              2.88e+003    1000       
   Sediment  41.7            1.3e+004     0          
     Persistence Time: 4.61e+003 hr

    Click to predict properties on the Chemicalize site


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